GENERAL INFO

Title: 000278820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClFN2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1168.62711921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1781 0.4030 -3.2196 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4151 -108.9503 -102.7646 -0.6344 -4.7097 -0.8695

JOB |

Energies

Energy Value Units
SCF Done: -1168.62710608 Eh
Zero-point correction 0.177677 Eh
Thermal correction to Energy 0.190678 Eh
Thermal correction to Enthalpy 0.191622 Eh
Thermal correction to Gibbs Free Energy 0.136963 Eh
Sum of electronic and zero-point Energies -1168.449429 Eh
Sum of electronic and thermal Energies -1168.436428 Eh
Sum of electronic and thermal Enthalpies -1168.435484 Eh
Sum of electronic and thermal Free Energies -1168.490143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2599 3.2390 0.0215 3.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5021 -103.3044 -109.1335 4.4574 -0.0303 0.0712

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